Crystallography Open Database

Information card for entry 7056923

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Coordinates	7056923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H8 Cl6 N8 S2
Calculated formula	C16 H8 Cl6 N8 S2
SMILES	c1c(nccc1)SSc1ccccn1.Clc1nc(nc(n1)Cl)Cl.c1(nc(nc(n1)Cl)Cl)Cl
Title of publication	A uniquely fabricated Cu(ii)-metallacycle as a reusable highly sensitive dual-channel and practically functional metalloreceptor for Fe3+ and Ca2+ ions: an inorganic site of cation detection
Authors of publication	Thakur, Neha; Pandey, Mrituanjay D.; Pandey, Rampal
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	5
Pages of publication	3582
a	20.9 ± 0.004 Å
b	4.9614 ± 0.001 Å
c	24.079 ± 0.005 Å
α	90°
β	102.14 ± 0.03°
γ	90°
Cell volume	2441 ± 0.9 Å³
Cell temperature	277 ± 2 K
Ambient diffraction temperature	277 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.12122
Residual factor for significantly intense reflections	0.072842
Weighted residual factors for all reflections included in the refinement	0.243618
Goodness-of-fit parameter for all reflections included in the refinement	1.01752
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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